N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-phenylprop-2-enamide

C13H14N4O — CID 79530449

IUPACN-[(5-amino-1H-pyrazol-4-yl)methyl]-3-phenylprop-2-enamide
SMILESNc1[nH]ncc1CNC(=O)C=Cc1ccccc1
InChIInChI=1S/C13H14N4O/c14-13-11(9-16-17-13)8-15-12(18)7-6-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,15,18)(H3,14,16,17)
InChIKeyBRGOCKWAGWWLNQ-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.32
Rot. Bonds4

About N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-phenylprop-2-enamide

N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-phenylprop-2-enamide (PubChem CID 79530449) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[(5-amino-1H-pyrazol-4-yl)methyl]-3-phenylprop-2-enamide
PubChem CID79530449
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC NameN-[(5-amino-1H-pyrazol-4-yl)methyl]-3-phenylprop-2-enamide
SMILESNc1[nH]ncc1CNC(=O)C=Cc1ccccc1
InChIInChI=1S/C13H14N4O/c14-13-11(9-16-17-13)8-15-12(18)7-6-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,15,18)(H3,14,16,17)
InChIKeyBRGOCKWAGWWLNQ-UHFFFAOYSA-N
XLogP1.32
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-phenylprop-2-enamide (CID 79530449) is N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-phenylprop-2-enamide is Nc1[nH]ncc1CNC(=O)C=Cc1ccccc1.
What is the InChIKey of N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-phenylprop-2-enamide?
The InChIKey is BRGOCKWAGWWLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c14-13-11(9-16-17-13)8-15-12(18)7-6-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,15,18)(H3,14,16,17).
What are the key properties of N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-phenylprop-2-enamide?
N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-phenylprop-2-enamide has a molecular weight of 242.28 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 79530449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).